N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide

C15H13ClN2O3S — CID 6874904

IUPACN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1scc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1C
InChIInChI=1S/C15H13ClN2O3S/c1-8-9(2)22-6-11(8)15(19)18-17-5-10-3-13-14(4-12(10)16)21-7-20-13/h3-6H,7H2,1-2H3,(H,18,19)/b17-5+
InChIKeyCDBAPJNQLLBRRX-YAXRCOADSA-N
MW336.80 g/mol
LogP3.51
Rot. Bonds3

About N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 6874904) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID6874904
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1scc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1C
InChIInChI=1S/C15H13ClN2O3S/c1-8-9(2)22-6-11(8)15(19)18-17-5-10-3-13-14(4-12(10)16)21-7-20-13/h3-6H,7H2,1-2H3,(H,18,19)/b17-5+
InChIKeyCDBAPJNQLLBRRX-YAXRCOADSA-N
XLogP3.51
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide (CID 6874904) is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide is Cc1scc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1C.
What is the InChIKey of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is CDBAPJNQLLBRRX-YAXRCOADSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-8-9(2)22-6-11(8)15(19)18-17-5-10-3-13-14(4-12(10)16)21-7-20-13/h3-6H,7H2,1-2H3,(H,18,19)/b17-5+.
What are the key properties of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide?
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 336.80 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 6874904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).